PC-Compounds ::= { { id { id cid 3238889 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { s, o, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 25, 25, 25, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 35, 35 }, aid2 { 3, 4, 9, 14, 15, 16, 22, 26, 31, 35, 33, 35, 12, 13, 17, 24, 25, 26, 28, 55, 15, 36, 37, 16, 38, 39, 19, 20, 40, 41, 42, 43, 18, 21, 19, 22, 44, 21, 45, 46, 23, 24, 26, 47, 27, 48, 49, 50, 51, 52, 29, 53, 54, 30, 32, 31, 56, 33, 34, 57, 34, 58, 59, 60 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 45961, 10, -4 }, { 20038, 10, -4 }, { 40928, 10, -4 }, { 50995, 10, -4 }, { 81263, 10, -4 }, { 98583, 10, -4 }, { 151347, 10, -4 }, { 151347, 10, -4 }, { 3732, 10, -3 }, { 81263, 10, -4 }, { 107243, 10, -4 }, { 37359, 10, -4 }, { 28641, 10, -4 }, { 54602, 10, -4 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 72602, 10, -4 }, { 72602, 10, -4 }, { 63663, 10, -4 }, { 54602, 10, -4 }, { 63663, 10, -4 }, { 81263, 10, -4 }, { 89923, 10, -4 }, { 89923, 10, -4 }, { 81263, 10, -4 }, { 98583, 10, -4 }, { 89923, 10, -4 }, { 115904, 10, -4 }, { 124564, 10, -4 }, { 133224, 10, -4 }, { 141884, 10, -4 }, { 124564, 10, -4 }, { 141884, 10, -4 }, { 133224, 10, -4 }, { 157183, 10, -4 }, { 4346, 10, -3 }, { 39502, 10, -4 }, { 24637, 10, -4 }, { 32608, 10, -4 }, { 32722, 10, -4 }, { 24751, 10, -4 }, { 13898, 10, -4 }, { 17857, 10, -4 }, { 63735, 10, -4 }, { 49245, 10, -4 }, { 63735, 10, -4 }, { 95292, 10, -4 }, { 75157, 10, -4 }, { 79142, 10, -4 }, { 86823, 10, -4 }, { 95292, 10, -4 }, { 93023, 10, -4 }, { 119889, 10, -4 }, { 111918, 10, -4 }, { 107243, 10, -4 }, { 133224, 10, -4 }, { 119194, 10, -4 }, { 133224, 10, -4 }, { 161791, 10, -4 }, { 161791, 10, -4 } }, y { { 7587, 10, -4 }, { 22688, 10, -4 }, { -1053, 10, -4 }, { 16228, 10, -4 }, { 17346, 10, -4 }, { 17346, 10, -4 }, { 5393, 10, -4 }, { -10701, 10, -4 }, { 12621, 10, -4 }, { -12654, 10, -4 }, { 2346, 10, -4 }, { 22621, 10, -4 }, { 7654, 10, -4 }, { 2554, 10, -4 }, { 27654, 10, -4 }, { 12688, 10, -4 }, { -7654, 10, -4 }, { 2346, 10, -4 }, { 7693, 10, -4 }, { -7862, 10, -4 }, { -13001, 10, -4 }, { 7346, 10, -4 }, { 2346, 10, -4 }, { -7654, 10, -4 }, { -22654, 10, -4 }, { 7346, 10, -4 }, { -27654, 10, -4 }, { 7346, 10, -4 }, { 2346, 10, -4 }, { 7346, 10, -4 }, { 2346, 10, -4 }, { -7654, 10, -4 }, { -7654, 10, -4 }, { -12654, 10, -4 }, { -2654, 10, -4 }, { 21521, 10, -4 }, { 28439, 10, -4 }, { 292, 10, -3 }, { 2889, 10, -4 }, { 32388, 10, -4 }, { 32419, 10, -4 }, { 13788, 10, -4 }, { 687, 10, -3 }, { 13892, 10, -4 }, { -10983, 10, -4 }, { -192, 10, -2 }, { -10754, 10, -4 }, { -21577, 10, -4 }, { -2848, 10, -3 }, { -33023, 10, -4 }, { -30754, 10, -4 }, { -22285, 10, -4 }, { 12095, 10, -4 }, { 12095, 10, -4 }, { -3854, 10, -4 }, { 13546, 10, -4 }, { -10754, 10, -4 }, { -18854, 10, -4 }, { -6801, 10, -4 }, { 1493, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 14, 14, 17, 17, 18, 18, 20, 22, 23, 29, 29, 30, 31, 32, 33 }, aid2 { 17, 24, 19, 20, 18, 21, 19, 22, 21, 23, 24, 30, 32, 31, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 943, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B38004000000000000000000000000001200000003C60 81000000000048814000001E04104000000C0CE1D80732CF83C004028802A5565070C208102522 000888990EECC81F263ACCB59BA731AA64C611DEE9C7B8D9929E20040180000240004008030000 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholinosulfony l-4-oxo-quinoline-3-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-(4-morpholinylsul fonyl)-4-oxo-3-quinolinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin- 4-ylsulfonyl-4-oxoquinoline-3-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsul fonyl-4-oxoquinoline-3-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-6-morpholin-4-ylsul fonyl-4-oxidanylidene-quinoline-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-ethyl-4-keto-6-morpholinosulfonyl-N-piperonyl-quinoline- 3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H25N3O7S/c1-2-26-14-19(24(29)25-13-16-3-6-21-2 2(11-16)34-15-33-21)23(28)18-12-17(4-5-20(18)26)35(30,31)27-7-9-32-10-8-27/h3- 6,11-12,14H,2,7-10,13,15H2,1H3,(H,25,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CKLNJEVAHISUMB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 22, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "499.14132132" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H25N3O7S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "499.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1C=C(C(=O)C2=C1C=CC(=C2)S(=O)(=O)N3CCOCC3)C(=O)NCC4=CC5 =C(C=C4)OCO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1C=C(C(=O)C2=C1C=CC(=C2)S(=O)(=O)N3CCOCC3)C(=O)NCC4=CC5 =C(C=C4)OCO5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 123, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "499.14132132" } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }